pobilukast   Click here for help

GtoPdb Ligand ID: 3334

Synonyms: SKF 104353
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 120.13
Molecular weight 458.21
XLogP 6.64
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(C(=O)O)O
Isomeric SMILES OC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](C(=O)O)O
InChI InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1
InChI Key PZIFPMYXXCAOCC-JWQCQUIFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3R)-3-[(2-carboxyethyl)sulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
International Nonproprietary Names Click here for help
INN number INN
7179 pobilukast
Synonyms Click here for help
SKF 104353
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9684632
Reactome Reaction Reactome logo R-HSA-9684627
Other databases
CAS Registry No. 107023-41-6 (source: Scifinder)
ChEMBL Ligand CHEMBL22776
GtoPdb PubChem SID 178100365
PubChem CID 60842
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